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DOE OSTI2021

The structural basis of bacterial manganese import

Metal ions are essential for all forms of life. In prokaryotes, ATP-binding cassette (ABC) permeases serve as the primary import pathway for many micronutrients including the first-row transition metal manganese. However, the structural features of ionic metal transporting ABC permeases have remained undefined. Here, we present the crystal structure of the manganese transporter PsaBC from Streptococcus pneumoniae in an open-inward conformation. The type II transporter has a tightly closed transmembrane channel due to “extracellular gating” residues that prevent water permeation or ion reflux. Below these residues, the channel contains a hitherto unreported metal coordination site, which is essential for manganese translocation. Mutagenesis of the extracellular gate perturbs manganese uptake, while coordination site mutagenesis abolishes import. These structural features are highly conserved in metal-specific ABC transporters and are represented throughout the kingdoms of life. Collectively, our results define the structure of PsaBC and reveal the features required for divalent cation transport.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

XANES reflects coordination change and underlying surface disorder of zinc adsorbed to silica

In this work, zinc K -edge X-ray absorption near-edge structure (XANES) spectroscopy of Zn adsorbed to silica and Zn-bearing minerals, salts and solutions was conducted to explore how XANES spectra reflect coordination environment and disorder in the surface to which a metal ion is sorbed. Specifically, XANES spectra for five distinct Zn adsorption complexes (Zn ads ) on quartz and amorphous silica [SiO 2(am) ] are presented from the Zn–water–silica surface system: outer-sphere octahedral Zn ads on quartz, inner-sphere octahedral Zn ads on quartz, inner-sphere tetrahedral Zn ads on quartz, inner-sphere octahedral Zn ads on SiO 2(am) and inner-sphere tetrahedral Zn ads on SiO 2(am) . XANES spectral analysis of these complexes on quartz versus SiO 2(am) reveals that normalized peak absorbance and K -edge energy position generally decrease with increasing surface disorder and decreasing Zn–O coordination. On quartz, the absorption-edge energy of Zn ads ranges from 9663.0 to 9664.1 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On SiO 2(am) , the absorption-edge energy of Zn ads ranges from 9662.3 to 9663.4 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On both silica substrates, octahedral Zn ads presents a single K -edge peak feature, whereas tetrahedral Zn ads presents two absorbance features. The energy space between the two absorbance peak features of the XANES K -edge of tetrahedral Zn ads is 2.4 eV for Zn on quartz and 3.2 eV for Zn on SiO 2(am) . Linear combination fitting of samples with a mixture of Zn ads complex types demonstrates that the XANES spectra of octahedral and tetrahedral Zn ads on silica are distinct enough for quantitative identification. These results suggest caution when deciphering Zn speciation in natural samples via linear combination approaches using a single Zn ads standard to represent sorption on a particular mineral surface. Correlation between XANES spectral features and prior extended X-ray absorption fine structure (EXAFS) derived coordination environments for these Zn ads on silica samples provides insight into Zn speciation in natural systems with XANES compatible Zn concentrations too low for EXAFS analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Developing new alkaline ceramics as possible CO 2 chemisorbents at high temperatures: The lithium and sodium yttriates (LiYO 2 and NaYO 2 ) cases

In this work, lithium and sodium yttriates (LiYO 2 and NaYO 2 ) were synthesized, characterized and tested as possible carbon dioxide (CO 2 ) captors. All the experimental syntheses and analyses were supported by the theoretical thermodynamic calculations, showing that both ceramics would be able to chemisorb CO 2 in a wide temperature range. Therefore, both ceramics were prepared by solid-state reaction and structurally characterized. In fact, the structural characterization evidenced that sodium atoms are located in a octahedral close-packed structure, while lithium ions are not so packed. The lithium ions are, indeed, in a highly distorted tetrahedron, tending to square-planar coordination. Then, based on the theoretical and structural analysis, LiYO 2 and NaYO 2 samples were investigated for the CO 2 capture process through dynamic and isothermal thermogravimetric experiments. All these experiments showed that LiYO 2 has better CO 2 capture properties than NaYO 2 , which was further correlated with the crystal structures of each ceramic. Furthermore, both ceramics presented similar CO 2 capture efficiencies regardless of the CO 2 concentration. Finally, LiYO 2 sample was tested for cyclic CO 2 chemisorption-desorption processes. The obtained results showed that the CO 2 capture efficiency is maintained high at least through 10 cycles. Therefore, these alkaline yttriates seem to present interesting alternatives as high and moderate temperature CO 2 captors, applicable for post-combustion industrial capture processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Temperature-Dependent Structural Transition in Cu-Intercalated Trigonal CuYbSe 2

Rare-earth delafossites, ARCh 2 ; A = alkali metal, R = rare-earth, Ch = chalcogen which consist of intercalated rare-earth metal dichalcogenides, host frustrated triangular lattices that are fertile ground for exotic phenomena. In most cases, the triangular rare-earth sublattice arises from R-3m (No. 166) structures with three layers of rare-earth metal dichalcogenide octahedra or P6 3 /mmc (No. 194) structures with two such layers, analogous to those found in transition metal dichalcogenides. Substituting the alkali metal with Cu + yields a distinct trigonal crystal symmetry P-3m1 (No. 164) in these structures. This symmetry change alters the coordination environment from ASe 6 octahedra in R-3m AYbSe 2 to CuSe 4 tetrahedra in CuYbSe 2 , resulting in shortened rare-earth to rare-earth separations and significantly reduced interlayer distances. Using X-ray single-crystal diffraction, powder neutron diffraction, resistance, and specific heat measurements, a structural transition slightly below room temperature (258 K) is observed. The low-temperature structure is a lower-symmetry I2/m structure, accompanied by partial Cu-site vacancy ordering. The combination of Cu disorder and the triangular lattice geometry in CuYbSe 2 provides a promising platform for investigating frustrated magnetism and unconventional transport phenomena.

Chemical structure↗

DOE OSTI2026

First-principles investigation of structure-property relationships in stable and metastable MXenes

Understanding the structure–property relationships in layered transition-metal carbides or nitrides, known as MXenes, is of critical importance for their rational design, synthesis, and application. However, the vast chemical and structural diversity of MXenes, stemming from their wide range of M and X elements, surface terminations, and different atomic coordination environments, makes it challenging to clearly understand these structure–property relationships. Here, in this work, we perform first-principles density functional theory (DFT) calculations and molecular dynamics (MD) simulations to comprehensively investigate the stability and a variety of physical properties of MXenes with different coordination environments. Using Ti- and Mo-based carbide MXenes as model systems, energetic calculations reveal that Ti-based MXenes are most stable in octahedral coordination, whereas Mo-based MXenes preferentially adopt prismatic coordination. This fundamental difference in preferred atomic coordination gives rise to markedly distinct properties between these two systems as a function of the fraction of octahedral and prismatic sites. For instance, the in-plane stiffness of Ti-based MXenes increases as octahedral coordination becomes dominant, but it decreases in the Mo-based MXenes under the same conditions. Additional stability analyses based on mechanical, lattice-dynamical, and temperature-dependent thermodynamic properties demonstrate that many metastable MXenes not only satisfy the strict stability criteria but can also undergo phase transitions among different structures and even become stabilized at elevated temperatures. Although surface terminations, such as F and O atoms, do not alter the energetic ordering or the overall stiffness trends among stable and metastable MXenes, they influence other material properties. For instance, O termination can induce semiconducting behavior in both stable and metastable Ti 2 ⁢CO 2 MXenes. This study significantly advances the fundamental understanding of structure–property relationships in MXenes and provides valuable guidance for developing coordination-based design principles to precisely engineer MXenes with improved properties.

Oyeniran, Noah [University of Alabama, Tuscaloosa,↗

DOE OSTI2023

Distributive Nd-to-Yb Energy Transfer within Pure [YbNdYb] Heterometallic Molecules

Facile access to site-selective hetero-lanthanide molecules will open new avenues in the search of novel photophysical phenomena based on Ln-to-Ln' energy transfer (ET). This challenge demands strategies to segregate efficiently different Ln metal ions among different positions in a molecule. We report here the one-step synthesis and structure of a pure [YbNdYb] (1) coordination complex featuring short Yb···Nd distances, ideal to investigate a potential distributive (i.e., from one donor to two acceptors) intramolecular ET from one Nd 3+ ion to two Yb 3+ centers within a well-characterized molecule. The difference in ionic radius is the mechanism allowing to allocate selectively both types of metal ion within the molecular structure, exploited with the simultaneous use of two β-diketone-type ligands. To assist the photophysical investigation of this heterometallic species, the analogues [YbLaYb] (2) and [LuNdLu] (3) have also been prepared. Sensitization of Yb 3+ and Nd 3+ in the last two complexes, respectively, was observed, with remarkably long decay times, facilitating the determination of the Nd-to-Yb ET within the [YbNdYb] composite. This ET was demonstrated by comparing the emission of iso-absorbant solutions of 1, 2, and 3 and through lifetime determinations in solution and solid state. The comparatively high efficiency of this process corroborates the facilitating effect of having two acceptors for the nonradiative decay of Nd 3+ created within the [YbNdYb] molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Engineering Band Gap and Photoconduction in Semiconducting Metal Organic Frameworks: Metal Node Effect

We report a systematic study on the correlation of the metal nodes in M-THQ conducting MOFs (M = Fe, Ni, Cu and Zn; THQ = tetra-hydroxybenzoquinone) with their structure, photophysical property, and photoconductivity. We found that structural preference in these MOFs is controlled by metal node identity where Cu prefers a square planar coordination which leads to a 2D Kagome type structure. Fe, Ni and Zn prefer an octahedral sphere which leads to a 3D structure. Fe-THQ has the smallest band gap and highest photoconduction as well as a long-lived ligand to metal charge transfer state due to the mixed valence state revealed by time resolved optical and X-ray absorption and tera hertz spectroscopy. Furthermore, these results demonstrate the importance of the metal node in tuning the photophysical and photocatalytic properties of MOFs.

14 SOLAR ENERGY↗

DOE OSTI2023

A Multifidelity and Multimodal Machine Learning Approach for Extracting Bonding Environments of Impurities and Dopants from X-ray Spectroscopies

Extended X-ray absorption fine structure (EXAFS) spectroscopy is crucial for determining the coordination environment of impurities and dopants; however, it requires difficult measurements. X-ray absorption near edge structure (XANES) spectroscopy and X-ray emission spectroscopy (XES) can be obtained easily but cannot be converted to determine structures. In this work we develop tools to map measured XANES to the EXAFS signal through machine learning, thereby facilitating the use of EXAFS structural-determination analyses on XANES data. Through the use of Deep Operator Networks (DeepONets), we are able to accurately predict the EXAFS spectrum between 6 and 14 Å -1 from the first 6 Å -1 (~100 eV) of the absorption spectrum of Cu 2+ substitutional defects in the Fe 3+ mineral hematite (a-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. To encourage similar efforts, the simulated x-ray spectra, machine learning, and fitting code is made publicly available.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Lithium superoxide-based high rate Li-Air batteries enabled by Di-iridium sulfur bridge active sites

Li-oxygen (Li-O 2 ) batteries can potentially provide much higher energy density than Li-ion batteries; however, the practical application of these batteries is hindered due to several drawbacks such as low current rates and high overpotential for the charging process. Here, in this paper, we report a novel Li-Air battery system that operates under high current rates (up to 1mAcm -2 ) with LiO 2 as the primary discharge product instead of the commonly reported Li 2 O 2 . This LiO 2 based battery at high rates is through a combination of an as-synthesized new one-dimensional (1D) transition metal trichalcogenide mid-entropy alloy of SnIrS 3.6 as a cathode catalyst and an electrolyte blend with a SnI 2 bi-functional additive. It is revealed that SnIrS 3.6 has a microporous structure composed of six- and five-coordinated metal atoms, forming octahedral and triangular bipyramids which has not been observed in other layered chalcogeide materials. DFT calculations reveal that the SnIrS 3.6 structure can result in LiO 2 formation through di-iridium sulfur bridge active sites that results in strong binding of O 2 and LiO 2 preventing disproportionation to Li 2 O 2 and enabling high rates. This finding will open a new perspective in designing advanced LiO 2 -based Li-O 2 batteries for real practices.

25 ENERGY STORAGE↗

DOE OSTI2023

Bismuth-Polyoxocation Coordination Networks: Controlling Nuclearity and Dimension-Dependent Photocatalysis

Bismuth-oxocluster nodes for metal–organic frameworks (MOFs) and coordination networks/polymers are less prolific than other families featuring zinc, zirconium, titanium, lanthanides, etc. However, Bi 3+ is non-toxic, it readily forms polyoxocations, and its oxides are exploited in photocatalysis. This family of compounds provides opportunity in medicinal and energy applications. Here, we show that Bi node nuclearity depends on solvent polarity, leading to a family of Bi x -sulfonate/carboxylate coordination networks with x = 1–38. Larger nuclearity-node networks were obtained from polar and strongly coordinating solvents, and we attribute the solvent’s ability to stabilize larger species in solution. Here, the strong role of the solvent and the lesser role of the linker in defining node topologies differ from other MOF syntheses, and this is due to the Bi 3+ intrinsic lone pair that leads to weak node–linker interactions. We describe this family by single-crystal X-ray diffraction (eleven structures), obtained in pure forms and high yields. Ditopic linkers include NDS (1,5-naphthalenedisulfonate), DDBS (2,2'-[biphenyl-4,4'-diylchethane-2,1-diyl] dibenzenesulphonate), and NH 2 -benzendicarboxylate (BDC). While the BDC and NDS linkers yield more open-framework topologies that resemble those obtained by carboxylate linkers, topologies with DDBS linkers appear to be in part driven by association between DDBS molecules. An in situ small-angle X-ray scattering study of Bi 38 -DDBS reveals stepwise formation, including Bi 38 -assembly, pre-organization in solution, followed by crystallization, confirming the less important role of the linker. We demonstrate photocatalytic hydrogen (H 2 ) generation with select members of the synthesized materials without the benefit of a co-catalyst. Band gap determination from X-ray photoelectron spectroscopy (XPS) and UV–vis data suggest the DDBS linker effectively absorbs in the visible range with ligand-to-Bi-node charge transfer. In addition, materials containing more Bi (larger Bi 38 -nodes or Bi 6 inorganic chains) exhibit strong UV absorption, also contributing to effective photocatalysis by a different mechanism. All tested materials became black with extensive UV–vis exposure, and XPS, transmission electron microscopy, and X-ray scattering of the black Bi 38 -framework suggest that Bi o is formed in situ, without phase segregation. This evolution leads to enhanced photocatalytic performance, perhaps due to increased light absorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Structural organization of the spongy mesophyll

Summary Many plant leaves have two layers of photosynthetic tissue: the palisade and spongy mesophyll. Whereas palisade mesophyll consists of tightly packed columnar cells, the structure of spongy mesophyll is not well characterized and often treated as a random assemblage of irregularly shaped cells. Using micro‐computed tomography imaging, topological analysis, and a comparative physiological framework, we examined the structure of the spongy mesophyll in 40 species from 30 genera with laminar leaves and reticulate venation. A spectrum of spongy mesophyll diversity encompassed two dominant phenotypes: first, an ordered, honeycomblike tissue structure that emerged from the spatial coordination of multilobed cells, conforming to the physical principles of Euler’s law; and second, a less‐ordered, isotropic network of cells. Phenotypic variation was associated with transitions in cell size, cell packing density, mesophyll surface‐area‐to‐volume ratio, vein density, and maximum photosynthetic rate. These results show that simple principles may govern the organization and scaling of the spongy mesophyll in many plants and demonstrate the presence of structural patterns associated with leaf function. This improved understanding of mesophyll anatomy provides new opportunities for spatially explicit analyses of leaf development, physiology, and biomechanics.

3D↗

DOE OSTI2025

Affinity for OH – Produces Four-Coordinated Zn 2+ Impurities in Hydrated Amorphous Calcium Carbonate

Using ab initio based molecular dynamics and electronic structure calculations, we show that Zn impurities in hydrated amorphous calcium carbonate (ACC) have a much lower coordination number than other divalent impurities due to covalent interactions between the 3d Zn shell and the oxygen atoms of the carbonate and water groups. Further, the local structure around Zn in ACC, including the predicted low coordination number, is confirmed by X-ray absorption spectroscopy of synthetic Zn-bearing ACC. The strong Zn–O chemical interaction leads to substantial water dissociation and slightly disrupts the hydrogen bonding network. Implications of Zn 2+ incorporation for ACC stability are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Scalable mechanochemical synthesis of high-quality Prussian blue analogues for high-energy and durable potassium-ion batteries

Prussian blue analogues (PBAs) are recognized as promising cathode materials for potassium-ion batteries (PIBs), particularly the low-cost and high-energy K 2 Mn[Fe(CN) 6 ](KMnF). However, conventional solution-based synthesis inevitably introduces [Fe(CN) 6 ] 4− defects and lattice water while suffering low synthesis efficiency, unfavorable to the improvement of electrochemical performance and scalability. Here, in this work, we report a simple solvent-free mechanochemical strategy for the synthesis of a wide variety of K 2 M[Fe(CN) 6 ] (M = Mn, Mg, Ca, etc.) with negligible defects and water, and it is unprecedented to achieve kilogram-level products of high-quality KMnF within just 10 minutes. The as-prepared KMnF delivers a high energy density of 590 Wh kg −1 at 0.2 C and exhibits an astonishing stability over 10 000 cycles and rate ability up to 50 C in a potassium metal half-cell. Encouragingly, a high-areal-capacity pouch cell with 2.2 mAh cm −2 (16.5 mg cm −2 ) exhibits a capacity retention of 80.7% after 500 cycles. Furthermore, systematic in situ characterization reveals underlying mechanism insights into structure–performance relationships. Specifically, the fully coordinated Mn–N 6 octahedral configuration effectively suppresses Mn 3+ Jahn–Teller distortion, enabling reversible phase transitions under both high-voltage and long-term cycling conditions. In addition, minimal defects provide sufficient redox centers, while the continuous three-dimensional framework facilitates rapid K + diffusion kinetics. This work provides a new opportunity for the ultrafast, universal and scalable synthesis of high-quality PBAs, facilitating the practical application of PIBs while enabling precise structural and compositional design of novel PBAs.

Mechanochemical method↗

DOE OSTI2023

The Crystal Structure of BaZn 2 Se 2 (OH) 2 Featuring Brownmillerite‐Type Layers

Abstract A bimetallic hydroxychalcogenide, BaZn 2 Se 2 (OH) 2 , was synthesized through hydrothermal pouch methods. The single crystal X‐ray diffraction and electron diffraction indicates that the phase crystallizes in the orthorhombic space group Pnma and is composed of anionic layers [ZnSe 3/3 (OH) 1/1 ] − that are separated and charged balanced by Ba 2+ cations. The [ZnSe 3/3 (OH) 1/1 ] – layer comprises two unique Zn sites, which form interpenetrating zigzag chains with an in‐plane dipole moment and adopts a brownmillerite‐type structural motif. The adjacent layers contain tetrahedrally coordinated Zn chains of opposite handedness related by an inversion center, which cancel the microscopic dipoles to minimize the macroscopic electric polarization. The adoption of a brownmillerite structural motif in BaZn 2 Se 2 (OH) 2 can be rationalized by the distinct charge difference between Se 2− and OH − anions, which creates a sufficient dipole moment in the ZnSe 3 (OH) tetrahedra to allow the occurrence of twisted chains. FTIR spectroscopy confirms the existence of OH − anions and DFT calculations indicate that BaZn 2 Se 2 (OH) 2 is a semiconductor with a direct band gap. This work expands the chemistry of the brownmillerite family from traditional homoanionic oxides to multianion hydroxychalcogenides, offering a new opportunity to explore tunable structural complexity for better design of functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Eco-friendly, solution-processable and efficient low-energy lighting phosphors: copper halide based hybrid semiconductors Cu 4 X 6 (L) 2 (X = Br, I) composed of covalent, ionic and coordinate bonds

A series of copper halide based inorganic–organic hybrid semiconductors have been synthesized. Structural analysis confirms that all compounds are composed of one-dimensional Cu 4 X 6 2- anionic chains that coordinate to cationic ligands via Cu–N dative bonds. Different coordination affinities of the ligands lead to two types of ligand arrangements with various structural distortions. All compounds are highly resistant to heat and moisture as a result of the combination of coordinate and ionic bonds. Low energy emission with high efficiency is achieved for these compounds and the emission energy (~552–615 nm) and color (yellow-orange) can be tuned by varying the ligand and halogen element. The electronic structure and luminescence mechanism are examined by both experimental and theoretical methods. More importantly, all compounds demonstrate good solubility in polar aprotic solvents, a desired property that is absent in all other CuX hybrid families of extended structures, which is attributed primarily to the ionic nature of this material class. Furthermore, the good solution-processability, and cost effective and easily scalable synthesis coupled with high quantum efficiencies and framework stability make these hybrid materials promising phosphors for general lighting applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Coordination Chemistry of Solvated Metal Ions in Soft Donor Solvents

The structures of hexaammine solvated indium(III) and thallium(III) ions in liquid ammonia solution are determined by EXAFS. Both complexes have regular octahedral coordination geometry with mean In-N and Tl-N bond distances of 2.23(1) and 2.29(2) Å, respectively. Ammine solvated thallium(III) in liquid ammonia is characterized with 205Tl NMR measurements. Solvents such as liquid ammonia, N,N-dimethylthioformamide (DMTF), trialkyl and triphenyl phosphite and phosphine are strong electron pair donors and thereby able to form bonds with a large covalent contribution with strong electron pair acceptors. A survey of reported structures of ammine, DMTF, trialkyl and triphenyl phosphite and phosphine solvated metal ions in the solid state and solution is presented. The M-N and M-S bond distances in ammine and DMTF solvated metal ions are compared with the M-O bond distance in the corresponding metal ion hydrates, expected to form mainly electrostatic interactions with metal ions. The d10 metal ions have high ability to form bonds with a high degree of covalency with increasing ability down the group and with decreasing charge of the metal ion. The difference in M-N and M-O bond distances between ammine solvated and hydrated metal ions with the same coordination geometry decreases significantly with the increasing ability of the metal ion to form bonds with a large covalent contribution. This difference correlates well with the covalent bonding index, γM2*r.

Biochemistry & Molecular Biology↗

DOE OSTI2020

Materials Data on Li10Si(PSe6)2 by Materials Project

Li10Si(PSe6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.61–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.66–3.30 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two equivalent PSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one SiSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.19 Å. In the fourth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one SiSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, edges with four LiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.66–3.02 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–Se bond distances ranging from 2.47–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.34 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one LiSe6 octahedra, corners with two LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, and an edgeedge with one SiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Se bond distances ranging from 2.55–2.62 Å. In the eighth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with six LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.21 Å. In the ninth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–Se bond distances ranging from 2.50–2.64 Å. In the tenth Li1+ site, Li1+ is bonded to five Se2- atoms to form LiSe5 trigonal bipyramids that share corners with two equivalent LiSe6 octahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–Se bond distances ranging from 2.56–3.05 Å. In the eleventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four LiSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Li–Se bond distances ranging from 2.49–2.74 Å. In the twelfth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Li–Se bond distances ranging from 2.60–2.80 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two SiSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.70 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one SiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.54–2.70 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–2.62 Å. In the sixteenth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two SiSe4 tetrahedra, corners with seven LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.61–3.05 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two SiSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Li–Se bond distances ranging from 2.60–2.71 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–2.77 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.54–3.12 Å. In the twentieth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one SiSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.61–2.71 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.30–2.32 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.33 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra and corners with four LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra, corners with three LiSe4 tetrahedra, edges with two LiSe4 tetrahedra, and edges with two LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, and an edgeedge with one LiSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, edges with three LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P square pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4P trigonal bipyramids, a cornercorner with one SeLi3P trigonal pyramid, and edges with three SeLi4P trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi3P trigonal pyramids, an edgeedge with one SeLi4P square pyramid, and edges with two SeLi4P trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4Si trigonal bipyramids, and an edgeedge with one SeLi3P trigonal pyramid. In the thirteenth Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4Si trigonal bipyramids, edges with two SeLi4P square pyramids, edges with two SeLi4P trigonal bipyramids, and an edgeedge with one SeLi3P trigonal pyramid. In the fourteenth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SeLi3P trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Sb3(PO4)4 by Materials Project

Li3Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.54 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.57 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. There are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sb–O bond distances ranging from 2.06–2.42 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Sb–O bond distances ranging from 2.06–2.45 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.63 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.71 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.60 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.67 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.71 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.61 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordin

36 MATERIALS SCIENCE↗